MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01834186

Type: Ionized
Formula: C₁₉H₁₃Cl₂O₅-

SMILES:

Clc1cc(ccc1Cl)COc1cc2OC(=O)C(CC(=O)[O-])=C(c2cc1)C

InChI:

InChI=1/C19H14Cl2O5/c1-10-13-4-3-12(25-9-11-2-5-15(20)16(21)6-11)7-17(13)26-19(24)14(10)8-18(22)23/h2-7H,8-9H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4607 kcal/mol

Physical Properties
Molecular Weight: 392.214 g/mol	logS: -6.53606	SlogP: 3.6713	Reactive groups: 0

Topological Properties
Globularity: 0.032449	Sterimol/B1: 2.18526	Sterimol/B2: 3.00851	Sterimol/B3: 4.62979
Sterimol/B4: 6.60133	Sterimol/L: 19.9441

Surface and Volume Properties
Accessible surface: 611.687	Positive charged surface: 257.109	Negative charged surface: 354.578	Volume: 329.875
Hydrophobic surface: 467.284	Hydrophilic surface: 144.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01834185
IBS-ZINC02330144